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70598-03-7 molecular structure
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2-(trimethyl-1H-pyrazol-4-yl)acetic acid

ChemBase ID: 30959
Molecular Formular: C8H12N2O2
Molecular Mass: 168.19308
Monoisotopic Mass: 168.08987763
SMILES and InChIs

SMILES:
c1(c(n(nc1C)C)C)CC(=O)O
Canonical SMILES:
OC(=O)Cc1c(C)nn(c1C)C
InChI:
InChI=1S/C8H12N2O2/c1-5-7(4-8(11)12)6(2)10(3)9-5/h4H2,1-3H3,(H,11,12)
InChIKey:
CHXWPRZFNRRXAA-UHFFFAOYSA-N

Cite this record

CBID:30959 http://www.chembase.cn/molecule-30959.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(trimethyl-1H-pyrazol-4-yl)acetic acid
IUPAC Traditional name
(trimethylpyrazol-4-yl)acetic acid
Synonyms
2-(1,3,5-trimethyl-1H-pyrazol-4-yl)acetic acid
(1,3,5-trimethyl-1H-pyrazol-4-yl)acetic acid
(1,3,5-Trimethyl-1H-pyrazol-4-yl)-acetic acid
CAS Number
70598-03-7
MDL Number
MFCD08444355
PubChem SID
160994266
PubChem CID
16227249

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16227249 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.246612  H Acceptors
H Donor LogD (pH = 5.5) -1.031683 
LogD (pH = 7.4) -2.7171106  Log P 0.014963384 
Molar Refractivity 56.0102 cm3 Polarizability 16.661749 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
223 - 225°C expand Show data source
Hydrophobicity(logP)
-0.033 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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